1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 679742
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C18H22FN3O3/c1-11-9-20-17(23)6-7-22(11)10-16-12(2)25-18(21-16)14-5-4-13(24-3)8-15(14)19/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: CCHUWRSCLATNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3322716
• LogD (pH = 7.4): 1.2426202
• Log P: 1.5241476
• Molar Refractivity: 101.6715 cm^3
• Polarizability: 35.457256 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.62
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4